PC-Compounds ::= {
{
id {
id cid 70178347
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
element {
cl,
f,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
20,
21,
24,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31
},
aid2 {
32,
27,
11,
22,
15,
17,
19,
29,
22,
15,
22,
43,
23,
25,
49,
18,
26,
23,
26,
12,
13,
14,
33,
34,
35,
36,
37,
38,
39,
40,
41,
24,
42,
18,
21,
23,
19,
20,
20,
21,
44,
45,
46,
47,
48,
27,
28,
50,
30,
31,
51,
52,
53,
54,
32,
55,
32,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 4,
top 7,
bottom 24,
below 42,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 116532, 10, -4 },
{ 81894, 10, -4 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 82125, 10, -4 },
{ 82241, 10, -4 },
{ 91301, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 4732, 10, -3 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 3866, 10, -3 },
{ 82241, 10, -4 },
{ 55981, 10, -4 },
{ 90727, 10, -4 },
{ 91301, 10, -4 },
{ 90611, 10, -4 },
{ 99444, 10, -4 },
{ 4732, 10, -3 },
{ 99213, 10, -4 },
{ 108046, 10, -4 },
{ 107931, 10, -4 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 4732, 10, -3 },
{ 33291, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 59081, 10, -4 },
{ 6135, 10, -3 },
{ 52881, 10, -4 },
{ 7672, 10, -3 },
{ 96659, 10, -4 },
{ 99516, 10, -4 },
{ 4112, 10, -3 },
{ 4732, 10, -3 },
{ 5352, 10, -3 },
{ 99142, 10, -4 },
{ 113451, 10, -4 }
},
y {
{ -50373, 10, -4 },
{ -49972, 10, -4 },
{ 30373, 10, -4 },
{ 373, 10, -4 },
{ -19627, 10, -4 },
{ 30373, 10, -4 },
{ 15373, 10, -4 },
{ -29973, 10, -4 },
{ 719, 10, -4 },
{ -14836, 10, -4 },
{ 40373, 10, -4 },
{ 50373, 10, -4 },
{ 40373, 10, -4 },
{ 40373, 10, -4 },
{ 10373, 10, -4 },
{ -14627, 10, -4 },
{ -4627, 10, -4 },
{ -4627, 10, -4 },
{ -14627, 10, -4 },
{ 373, 10, -4 },
{ -19627, 10, -4 },
{ 25373, 10, -4 },
{ -19974, 10, -4 },
{ 15373, 10, -4 },
{ -35073, 10, -4 },
{ -4419, 10, -4 },
{ -45072, 10, -4 },
{ -30174, 10, -4 },
{ -29627, 10, -4 },
{ -50172, 10, -4 },
{ -35273, 10, -4 },
{ -45273, 10, -4 },
{ 50373, 10, -4 },
{ 56573, 10, -4 },
{ 50373, 10, -4 },
{ 46573, 10, -4 },
{ 40373, 10, -4 },
{ 34173, 10, -4 },
{ 34173, 10, -4 },
{ 40373, 10, -4 },
{ 46573, 10, -4 },
{ 16573, 10, -4 },
{ 12273, 10, -4 },
{ 6573, 10, -4 },
{ -25827, 10, -4 },
{ 10003, 10, -4 },
{ 18473, 10, -4 },
{ 20742, 10, -4 },
{ -33011, 10, -4 },
{ -1299, 10, -4 },
{ -23974, 10, -4 },
{ -29627, 10, -4 },
{ -35827, 10, -4 },
{ -29627, 10, -4 },
{ -56372, 10, -4 },
{ -32236, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
15,
16,
16,
16,
17,
17,
18,
19,
25,
25,
27,
28,
30,
31
},
aid2 {
18,
26,
23,
26,
24,
18,
21,
23,
19,
20,
20,
21,
27,
28,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 625, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB9000400000000000000000000000000000000003C60
80000000000000B1F400001F02100000000C4EE19E2E37FEF6C81400A80326637C008288293127
A009D8A03EEE998D2EE2C5FBDB8E3C2AEED61BCAE827B0D0130E20404102000240004080820400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[1-[4-(4-chloro-2-fluoro-anilino)-6-methoxy-quinazolin-7-yl]oxyethyl]carbam
ate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[1-[[4-(4-chloro-2-fluoroanilino)-6-methoxy-7-quinazolin
yl]oxy]ethyl]carbamic acid tert-butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[1-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]c
arbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[1-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[1-[4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6-methoxy-quinazolin-7-yl]oxy
ethyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[1-[4-(4-chloro-2-fluoro-anilino)-6-methoxy-quinazolin-7
-yl]oxyethyl]carbamic acid tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24ClFN4O4/c1-12(27-21(29)32-22(2,3)4)31-19-10
-17-14(9-18(19)30-5)20(26-11-25-17)28-16-7-6-13(23)8-15(16)24/h6-12H,1-5H3,(H,
27,29)(H,25,26,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VIHLDFJMTJBTSY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 53, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.1470111"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24ClFN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(NC(=O)OC(C)(C)C)OC1=C(C=C2C(=C1)N=CN=C2NC3=C(C=C(C=C3)C
l)F)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(NC(=O)OC(C)(C)C)OC1=C(C=C2C(=C1)N=CN=C2NC3=C(C=C(C=C3)C
l)F)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 946, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.1470111"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}